Program PWSCF v.5.1.1 starts on 1Nov2015 at 14: 1:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 39 11 2151 1299 201 Max 56 40 12 2155 1322 206 Sum 2661 1901 553 103311 62933 9771 bravais-lattice index = 14 lattice parameter (alat) = 11.1928 a.u. unit-cell volume = 1402.2379 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.192847 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Nb read from file: /home/autes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /home/autes/Pseudo/Te_MT_PBE.UPF MD5 check sum: 58ccb0a2ae5f507b1c31ab9daa3b9941 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1245 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for Cu read from file: /home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Te 6.00 127.60000 Te( 1.00) Cu 11.00 63.54600 Cu( 1.00) 24 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 103311 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 62933 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 342, 84) NL pseudopotentials 0.52 Mb ( 171, 200) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2154) G-vector shells 0.00 Mb ( 499) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.75 Mb ( 342, 336) Each subspace H/S matrix 1.72 Mb ( 336, 336) Each matrix 0.51 Mb ( 200, 2, 84) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 69.99711, renormalised to 70.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 44.7 secs per-process dynamical memory: 51.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.02E-04, avg # of iterations = 2.0 total cpu time spent up to now is 61.0 secs total energy = -551.76357863 Ry Harris-Foulkes estimate = -552.00117129 Ry estimated scf accuracy < 0.54435320 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.78E-04, avg # of iterations = 2.3 total cpu time spent up to now is 69.7 secs total energy = -551.85074098 Ry Harris-Foulkes estimate = -552.02585147 Ry estimated scf accuracy < 0.75167223 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.78E-04, avg # of iterations = 2.1 total cpu time spent up to now is 76.3 secs total energy = -551.91258713 Ry Harris-Foulkes estimate = -551.92292026 Ry estimated scf accuracy < 0.02827736 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.04E-05, avg # of iterations = 4.1 total cpu time spent up to now is 86.7 secs total energy = -551.91798278 Ry Harris-Foulkes estimate = -551.92195925 Ry estimated scf accuracy < 0.01994630 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.85E-05, avg # of iterations = 1.3 total cpu time spent up to now is 92.6 secs total energy = -551.91873810 Ry Harris-Foulkes estimate = -551.91937534 Ry estimated scf accuracy < 0.00190273 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-06, avg # of iterations = 4.2 total cpu time spent up to now is 102.8 secs total energy = -551.91879837 Ry Harris-Foulkes estimate = -551.91964932 Ry estimated scf accuracy < 0.00294173 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-06, avg # of iterations = 2.2 total cpu time spent up to now is 110.0 secs total energy = -551.91923834 Ry Harris-Foulkes estimate = -551.91930385 Ry estimated scf accuracy < 0.00023935 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-07, avg # of iterations = 2.1 total cpu time spent up to now is 116.4 secs total energy = -551.91927076 Ry Harris-Foulkes estimate = -551.91927268 Ry estimated scf accuracy < 0.00000838 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 2.6 total cpu time spent up to now is 124.0 secs total energy = -551.91927262 Ry Harris-Foulkes estimate = -551.91927256 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.94E-10, avg # of iterations = 2.8 total cpu time spent up to now is 132.9 secs total energy = -551.91927263 Ry Harris-Foulkes estimate = -551.91927272 Ry estimated scf accuracy < 0.00000034 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.94E-10, avg # of iterations = 2.0 total cpu time spent up to now is 139.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7881 PWs) bands (ev): -48.1385 -48.1385 -25.7300 -25.7300 -23.6379 -23.6379 -23.6379 -23.6379 -5.0986 -5.0986 -3.7847 -3.7847 -3.7640 -3.7640 -3.7640 -3.7640 1.6106 1.6106 1.6106 1.6106 2.2458 2.2458 3.3263 3.3263 3.4789 3.4789 3.4789 3.4789 3.7705 3.7705 3.9023 3.9023 3.9023 3.9023 4.0673 4.0673 4.0673 4.0673 4.1922 4.1922 4.2247 4.2247 4.2247 4.2247 4.5999 4.5999 4.5999 4.5999 4.6185 4.6185 4.9967 4.9967 5.0273 5.0273 5.0273 5.0273 5.1772 5.1772 5.2476 5.2476 5.4966 5.4966 5.4966 5.4966 6.4913 6.4913 6.5850 6.5850 6.5850 6.5850 8.1547 8.1547 8.1547 8.1547 8.2540 8.2540 8.6808 8.6808 8.6808 8.6808 9.3742 9.3742 10.9111 10.9111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 7869 PWs) bands (ev): -48.1384 -48.1384 -25.7301 -25.7301 -23.6383 -23.6383 -23.6379 -23.6379 -4.9410 -4.9410 -4.0030 -4.0030 -3.7745 -3.7745 -3.7624 -3.7624 1.7662 1.7662 1.9160 1.9160 2.4535 2.4535 3.1874 3.1874 3.4266 3.4266 3.5099 3.5099 3.5551 3.5551 3.7620 3.7620 3.8228 3.8228 3.9214 3.9214 4.1125 4.1125 4.2381 4.2381 4.2690 4.2690 4.3284 4.3284 4.4780 4.4780 4.5530 4.5530 4.6110 4.6110 4.9202 4.9202 4.9892 4.9892 5.0389 5.0389 5.1208 5.1208 5.2673 5.2673 5.3143 5.3143 5.4402 5.4402 6.0738 6.0738 6.4508 6.4508 6.5376 6.5376 7.9969 7.9969 8.3269 8.3269 8.4575 8.4575 8.6284 8.6284 8.7952 8.7952 10.4264 10.4264 11.0005 11.0005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 7920 PWs) bands (ev): -48.1386 -48.1386 -25.7302 -25.7302 -23.6387 -23.6387 -23.6380 -23.6380 -4.6041 -4.6041 -4.4101 -4.4101 -3.7717 -3.7717 -3.7609 -3.7609 1.9865 1.9865 2.5144 2.5144 2.6909 2.6909 2.9366 2.9366 3.1845 3.1845 3.2380 3.2380 3.4349 3.4349 3.5376 3.5376 3.8212 3.8212 3.8251 3.8251 4.1299 4.1299 4.3499 4.3499 4.3620 4.3620 4.4018 4.4018 4.4701 4.4701 4.4990 4.4990 4.6018 4.6018 4.7558 4.7558 4.7679 4.7679 4.9015 4.9015 5.2187 5.2187 5.3054 5.3054 5.4155 5.4155 5.4515 5.4515 5.6114 5.6114 6.3903 6.3903 6.4921 6.4921 7.8787 7.8787 8.3660 8.3660 8.6340 8.6340 8.7460 8.7460 8.8118 8.8118 10.9669 10.9669 11.1610 11.1610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 7867 PWs) bands (ev): -48.1384 -48.1384 -25.7302 -25.7302 -23.6385 -23.6385 -23.6381 -23.6381 -4.7960 -4.7954 -3.9744 -3.9697 -3.9583 -3.9556 -3.8014 -3.7931 1.9285 1.9779 2.0329 2.0610 2.6014 2.6141 3.0191 3.0271 3.3808 3.4040 3.4275 3.4590 3.4931 3.5134 3.6041 3.6538 3.7594 3.7797 3.8682 3.9406 4.0051 4.0493 4.1774 4.1876 4.2773 4.2830 4.3710 4.4279 4.4295 4.4796 4.5245 4.5532 4.5779 4.5905 4.7654 4.7889 4.9043 4.9247 5.0034 5.0441 5.1915 5.2028 5.2523 5.3034 5.3418 5.3493 5.6996 5.7027 5.7488 5.7752 6.2221 6.2419 6.5291 6.5570 8.1249 8.1956 8.3297 8.3656 8.4203 8.4227 8.6270 8.7321 8.9876 9.0134 10.7660 10.8493 11.3644 11.4015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 7888 PWs) bands (ev): -48.1385 -48.1385 -25.7303 -25.7303 -23.6388 -23.6388 -23.6382 -23.6382 -4.4860 -4.4856 -4.3263 -4.3203 -3.8909 -3.8884 -3.8656 -3.8598 2.0657 2.1344 2.4517 2.4760 2.5949 2.6331 2.9183 2.9898 3.1293 3.1934 3.2890 3.3247 3.4330 3.4501 3.5147 3.5230 3.6977 3.7618 3.7911 3.8226 4.0780 4.0790 4.0935 4.1343 4.3272 4.3688 4.3743 4.3839 4.4428 4.4800 4.5343 4.5715 4.5738 4.5963 4.6585 4.7377 4.8501 4.8737 5.0657 5.0933 5.1410 5.1939 5.2105 5.2456 5.3142 5.3453 5.5440 5.5714 5.8316 5.8931 6.1587 6.2405 6.3896 6.4308 8.1488 8.2007 8.3444 8.3652 8.6565 8.6628 8.6783 8.7772 8.9948 9.0741 11.3740 11.5596 11.5862 11.6905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 7836 PWs) bands (ev): -48.1383 -48.1383 -25.7304 -25.7304 -23.6390 -23.6390 -23.6383 -23.6383 -4.2354 -4.2354 -4.1506 -4.1506 -4.1364 -4.1364 -4.0541 -4.0541 2.2686 2.2686 2.3371 2.3371 2.4903 2.4903 3.0555 3.0555 3.3118 3.3118 3.4149 3.4149 3.4563 3.4563 3.5015 3.5015 3.5299 3.5299 3.7974 3.7974 3.9376 3.9376 3.9914 3.9914 4.3298 4.3298 4.4203 4.4203 4.4279 4.4279 4.5607 4.5607 4.6166 4.6166 4.6524 4.6524 4.8009 4.8009 5.0045 5.0045 5.1948 5.1948 5.2326 5.2326 5.2601 5.2601 5.4111 5.4111 6.0145 6.0145 6.1274 6.1274 6.6835 6.6835 8.1726 8.1726 8.5104 8.5104 8.9528 8.9528 9.0180 9.0180 9.1132 9.1132 11.1576 11.1576 11.1604 11.1604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 7904 PWs) bands (ev): -48.1386 -48.1386 -25.7303 -25.7303 -23.6385 -23.6385 -23.6385 -23.6385 -4.6651 -4.6651 -3.9691 -3.9691 -3.9542 -3.9535 -3.9408 -3.9408 2.0243 2.0351 2.0351 2.1141 2.6033 2.6033 2.8282 2.8282 3.3901 3.4186 3.4186 3.5016 3.5275 3.5275 3.5564 3.6108 3.7138 3.7138 3.8550 3.8550 4.0002 4.0493 4.0493 4.0812 4.3331 4.3331 4.3475 4.4189 4.4189 4.4195 4.5146 4.5637 4.5711 4.5711 4.6736 4.6736 5.0772 5.0772 5.1452 5.1595 5.2080 5.2080 5.2087 5.2716 5.2716 5.3571 5.3645 5.3645 6.1114 6.1114 6.3426 6.3426 6.4523 6.4903 8.2844 8.2844 8.4468 8.4468 8.4891 8.5602 8.9007 8.9007 9.0550 9.0755 10.3139 10.3139 11.3831 11.4193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 7884 PWs) bands (ev): -48.1385 -48.1385 -25.7304 -25.7304 -23.6389 -23.6389 -23.6385 -23.6385 -4.3898 -4.3885 -4.2615 -4.2536 -3.9559 -3.9521 -3.9372 -3.9326 2.0239 2.0765 2.2655 2.3092 2.4068 2.4286 2.7233 2.7504 3.2698 3.4110 3.4213 3.4833 3.5034 3.5172 3.5554 3.5784 3.6902 3.7199 3.7581 3.7651 4.0245 4.0311 4.0581 4.0909 4.2712 4.2791 4.3738 4.3961 4.4387 4.5126 4.5250 4.5753 4.5778 4.5900 4.6485 4.6787 4.8746 4.9214 5.1481 5.1570 5.1699 5.1926 5.2405 5.2766 5.3052 5.3245 5.5424 5.5955 6.1492 6.2161 6.2782 6.3550 6.4401 6.4753 8.3949 8.4571 8.4665 8.4755 8.5553 8.5620 8.9106 8.9961 9.2157 9.2504 10.7623 10.8393 11.2341 11.2548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 7844 PWs) bands (ev): -48.1383 -48.1383 -25.7306 -25.7306 -23.6390 -23.6390 -23.6387 -23.6387 -4.1896 -4.1896 -4.1378 -4.1378 -4.1242 -4.1242 -4.0588 -4.0588 2.0654 2.0654 2.1210 2.1210 2.1953 2.1953 2.6245 2.6245 3.4461 3.4461 3.5452 3.5452 3.5516 3.5516 3.5819 3.5819 3.7398 3.7398 3.8167 3.8167 3.9399 3.9399 3.9736 3.9736 4.3405 4.3405 4.4230 4.4230 4.4361 4.4361 4.5708 4.5708 4.5819 4.5819 4.5975 4.5975 4.7689 4.7689 5.1138 5.1138 5.3128 5.3128 5.3500 5.3500 5.3757 5.3757 5.4282 5.4282 6.2762 6.2762 6.4325 6.4325 6.8200 6.8200 8.2155 8.2155 8.8965 8.8965 8.9528 8.9528 9.0920 9.0920 9.2397 9.2397 10.7754 10.7754 10.8187 10.8187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 7784 PWs) bands (ev): -48.1381 -48.1381 -25.7307 -25.7307 -23.6390 -23.6390 -23.6390 -23.6390 -4.1317 -4.1317 -4.1117 -4.1117 -4.1117 -4.1117 -4.0880 -4.0880 1.8828 1.8828 1.9667 1.9667 1.9667 1.9667 2.3476 2.3476 3.6020 3.6020 3.6020 3.6020 3.6639 3.6639 3.6639 3.6639 3.6718 3.6718 3.9392 3.9392 3.9402 3.9402 3.9402 3.9402 4.3147 4.3147 4.4263 4.4263 4.5384 4.5384 4.5384 4.5384 4.5959 4.5959 4.5959 4.5959 4.7580 4.7580 5.2686 5.2686 5.2686 5.2686 5.3237 5.3237 5.3245 5.3245 5.3245 5.3245 6.7588 6.7588 7.0293 7.0293 7.0293 7.0293 8.7817 8.7817 8.7817 8.7817 8.8848 8.8848 9.1125 9.1125 9.1125 9.1125 10.4446 10.4446 10.4616 10.4616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5071 ev ! total energy = -551.91927267 Ry Harris-Foulkes estimate = -551.91927267 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -313.81002478 Ry hartree contribution = 212.98263266 Ry xc contribution = -166.91547292 Ry ewald contribution = -284.17640763 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file NbCu3Te4.save init_run : 5.12s CPU 17.30s WALL ( 1 calls) electrons : 91.66s CPU 95.55s WALL ( 1 calls) Called by init_run: wfcinit : 2.76s CPU 3.72s WALL ( 1 calls) potinit : 0.42s CPU 1.50s WALL ( 1 calls) Called by electrons: c_bands : 74.61s CPU 76.68s WALL ( 12 calls) sum_band : 12.24s CPU 12.48s WALL ( 12 calls) v_of_rho : 0.41s CPU 1.09s WALL ( 12 calls) v_h : 0.06s CPU 0.07s WALL ( 12 calls) v_xc : 0.34s CPU 0.75s WALL ( 12 calls) newd : 4.32s CPU 4.49s WALL ( 12 calls) mix_rho : 0.42s CPU 1.24s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.18s WALL ( 250 calls) cegterg : 71.87s CPU 73.86s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.79s WALL ( 120 calls) addusdens : 1.71s CPU 1.71s WALL ( 12 calls) Called by *egterg: h_psi : 41.60s CPU 42.69s WALL ( 435 calls) s_psi : 3.95s CPU 3.98s WALL ( 435 calls) g_psi : 0.08s CPU 0.08s WALL ( 305 calls) cdiaghg : 15.40s CPU 16.32s WALL ( 415 calls) cegterg:over : 5.26s CPU 5.20s WALL ( 305 calls) cegterg:upda : 1.47s CPU 1.55s WALL ( 305 calls) cegterg:last : 0.84s CPU 0.87s WALL ( 120 calls) Called by h_psi: h_psi:vloc : 33.09s CPU 33.41s WALL ( 435 calls) h_psi:vnl : 8.44s CPU 9.18s WALL ( 435 calls) add_vuspsi : 3.43s CPU 3.58s WALL ( 435 calls) General routines calbec : 7.27s CPU 7.81s WALL ( 555 calls) fft : 0.69s CPU 1.58s WALL ( 366 calls) ffts : 0.07s CPU 0.08s WALL ( 96 calls) fftw : 37.91s CPU 38.09s WALL ( 121980 calls) interpolate : 0.17s CPU 0.20s WALL ( 96 calls) Parallel routines fft_scatter : 22.90s CPU 22.37s WALL ( 122442 calls) PWSCF : 1m46.34s CPU 2m28.42s WALL This run was terminated on: 14: 3:51 1Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=